2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C20H24N4O5 — CID 23376741

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CN1C(=O)COc3ccc([N+](=O)[O-])cc31)C2
InChIInChI=1S/C20H24N4O5/c1-19(2)12-6-7-20(19,3)16(8-12)21-22-17(25)10-23-14-9-13(24(27)28)4-5-15(14)29-11-18(23)26/h4-5,9,12H,6-8,10-11H2,1-3H3,(H,22,25)/b21-16+/t12-,20-/m0/s1
InChIKeyHDAHRXJDCLLVIE-DMXFCTIHSA-N
MW400.44 g/mol
LogP2.64
Rot. Bonds4

About 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 23376741) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID23376741
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CN1C(=O)COc3ccc([N+](=O)[O-])cc31)C2
InChIInChI=1S/C20H24N4O5/c1-19(2)12-6-7-20(19,3)16(8-12)21-22-17(25)10-23-14-9-13(24(27)28)4-5-15(14)29-11-18(23)26/h4-5,9,12H,6-8,10-11H2,1-3H3,(H,22,25)/b21-16+/t12-,20-/m0/s1
InChIKeyHDAHRXJDCLLVIE-DMXFCTIHSA-N
XLogP2.64
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328056
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23328143
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538806
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119601338
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 23376741) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CN1C(=O)COc3ccc([N+](=O)[O-])cc31)C2.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is HDAHRXJDCLLVIE-DMXFCTIHSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-19(2)12-6-7-20(19,3)16(8-12)21-22-17(25)10-23-14-9-13(24(27)28)4-5-15(14)29-11-18(23)26/h4-5,9,12H,6-8,10-11H2,1-3H3,(H,22,25)/b21-16+/t12-,20-/m0/s1.
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 400.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 23376741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).